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APOLLO-ZINC03126129

 MMsINC code: MMs00055883
Type: Neutral
Formula: C13H17BrClO4P
SMILES:   Brc1ccc(cc1)/C(/Cl)=C/C(P(OCC)(OCC)=O)O
InChI:   InChI=1/C13H17BrClO4P/c1-3-18-20(17,19-4-2)13(16)9-12(15)10-5-7-11(14)8-6-10/h5-9,13,16H,3-4H2,1-2H3/b12-9-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.5051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.606 g/mol  logS: -4.13893  SlogP: 3.5431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559601  Sterimol/B1: 3.21045  Sterimol/B2: 3.32407  Sterimol/B3: 4.23394
  Sterimol/B4: 7.30011  Sterimol/L: 17.3596 
 
 Surface and Volume Properties
  Accessible surface: 591.563  Positive charged surface: 285.211  Negative charged surface: 306.353  Volume: 302.125
  Hydrophobic surface: 463.53  Hydrophilic surface: 128.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.